(1R,2R,4R)-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 844275
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: N(C(=O)c1c(c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)ccc1)C)c1nccs1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)Nc1cccc(c1C)C(=O)Nc1nccs1
• InChI: InChI=1S/C19H19N3O2S/c1-11-14(17(23)22-19-20-7-8-25-19)3-2-4-16(11)21-18(24)15-10-12-5-6-13(15)9-12/h2-8,12-13,15H,9-10H2,1H3,(H,21,24)(H,20,22,23)/t12-,13+,15-/m1/s1
• InChIKey: XTWHBKVHXGXLJG-VNHYZAJKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.084165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5766282
• LogD (pH = 7.4): 3.5766208
• Log P: 3.5766294
• 摩尔折射率: 101.1902 cm^3
• 极化性: 36.73379 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.49
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4